TY  - JOUR
AU  - D.I. Bletskan
AU  - V.V. Vakulchak
AU  - I.L. Mykaylo
AU  - O.A. Mykaylo
TI  - Preparation, electronic structure and optical properties of Na2GeSe3 crystals
T2  - Semiconductor Physics, Quantum Electronics & Optoelectronics
PY  - 2022
VL  - 25
IS  - 1
SP  - 019
EP  - 029
DO  - 10.15407/spqeo25.01.019
UR  - https://doi.org/10.15407/spqeo25.01.019
AB  - From the first principles, in the framework of the density functional theory in LDA and LDA+U approximations, the band structure, total and partial densities of electronic states, spatial distribution of the electron charge density, also the optical functions: dielectric constant, refractive and absorption indices, reflection and absorption coefficients of Na2GeSе3 crystal have been calculated. According to the calculation results, Na2GeSе3 is a direct-gap crystal with the top of valence band and the bottom of conduction band at the point Г of Brillouin zone. The calculated band gap is Egd = 1.7 eV LDA and Egd = 2.6 eV in the LDA+U approximations. Based on the data of total and partial densities of electronic states, contributions of atomic orbitals to the crystalline ones have been determined. Also, the data of chemical bond formation in the crystals under discussion have been obtained.
KW  - crystal structure
KW  - crystal growth
KW  - computer simulation
KW  - electronic structure
KW  - absorption edge
KW  - optical functions
ER  -